4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

C25H33N3O3 — CID 45162830

IUPAC4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCOc1ccccc1/C=C/CN1CC(=O)N(CC(C)C)CC(OCc2ccncc2)C1
InChIInChI=1S/C25H33N3O3/c1-20(2)15-28-17-23(31-19-21-10-12-26-13-11-21)16-27(18-25(28)29)14-6-8-22-7-4-5-9-24(22)30-3/h4-13,20,23H,14-19H2,1-3H3/b8-6+
InChIKeyJTGFIJUKAXFXBU-SOFGYWHQSA-N
MW423.56 g/mol
LogP3.49
Rot. Bonds9

About 4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45162830) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45162830
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCOc1ccccc1/C=C/CN1CC(=O)N(CC(C)C)CC(OCc2ccncc2)C1
InChIInChI=1S/C25H33N3O3/c1-20(2)15-28-17-23(31-19-21-10-12-26-13-11-21)16-27(18-25(28)29)14-6-8-22-7-4-5-9-24(22)30-3/h4-13,20,23H,14-19H2,1-3H3/b8-6+
InChIKeyJTGFIJUKAXFXBU-SOFGYWHQSA-N
XLogP3.49
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (CID 45162830) is 4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is COc1ccccc1/C=C/CN1CC(=O)N(CC(C)C)CC(OCc2ccncc2)C1.
What is the InChIKey of 4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is JTGFIJUKAXFXBU-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-20(2)15-28-17-23(31-19-21-10-12-26-13-11-21)16-27(18-25(28)29)14-6-8-22-7-4-5-9-24(22)30-3/h4-13,20,23H,14-19H2,1-3H3/b8-6+.
What are the key properties of 4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 423.56 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45162830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).